Information card for entry 4066658

Structure parameters

• Formula: C58 H96 Br Lu N6 O3
• Calculated formula: C58 H70 Br Lu N6 O3
• SMILES: [Lu]1234(Oc5c(cc(cc5[C@@H]([NH]1CCN1C=3N(C=C1)C(C)C)CCCC)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1[C@@H]([NH]2CCN1C=4N(C=C1)C(C)C)CCCC)C(C)(C)C)C(C)(C)C.[Br-].O1CCCC1.[Lu]1234(Oc5c(cc(cc5[C@H]([NH]1CCN1C=3N(C=C1)C(C)C)CCCC)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1[C@H]([NH]2CCN1C=4N(C=C1)C(C)C)CCCC)C(C)(C)C)C(C)(C)C.[Br-].O1CCCC1
• Title of publication: Synthesis of Cationic N-Heterocyclic Carbene Lanthanide Bromide and the Influence of N-Heterocyclic Carbene and Lanthanide Metals
• Authors of publication: Yao, Haisheng; Zhang, Jinguo; Zhang, Yong; Sun, Hongmei; Shen, Qi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5841
• a: 12.7809 ± 0.001 Å
• b: 24.057 ± 0.002 Å
• c: 20.1018 ± 0.0017 Å
• α: 90°
• β: 91.219 ± 0.003°
• γ: 90°
• Cell volume: 6179.3 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No